#!/usr/bin/env python
#   cc2_r12_aux_ch4_a2
#   -------------
#   Molecule:         Methane (CH4)
#   Wave Function:    CC2-R12 / 6-311G**
#   Test Purpose:     Check CC2-R12 method for ansatz2 with auxiliary 
#                     basis but without symmetry


import os
import sys

sys.path.append(os.path.join(os.path.dirname(__file__), '..'))
from runtest_dalton import Filter, TestRun

test = TestRun(__file__, sys.argv)

f = Filter()

f.add(string = 'Total SCF   energy',
      abs_tolerance = 1.0e-7)

f.add(string = 'Total MP2-R12/B energy',
      abs_tolerance = 1.0e-7)

f.add(string = 'Total CC2-R12/B energy',
      abs_tolerance = 1.0e-7)

# The eigenvectors are only converged to 10^-4,
# so how accurate can we expect the energies to be?
f.add(from_string = 'Total energies in Hartree',
      num_lines = 10,
      abs_tolerance = 5.0e-5)

test.run(['cc2_r12_aux_ch4_a2.dal'], ['cc2_r12_aux_ch4_a2.mol'], f={'out': f},
         accepted_errors=['not implemented for parallel calculations.'])

sys.exit(test.return_code)
